Molecule ID: mol12602
SMILES: Cc1ncc(CO)c(CN)c1O
InChI: InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.31 | QSARToolbox | 2 » 1 |
| 3.37 | QSARToolbox | 2 » 1 |
| 3.37 | QSARToolbox | 2 » 1 |
| 3.38 | Datawarrior | 2 » 1 |
| 3.46 | AttenGpKa training set | 2 » 1 |
| 3.54 | QSARToolbox | 2 » 1 |
| 8.01 | QSARToolbox | 1 » 0 |
| 8.02 | Datawarrior | 1 » 0 |
| 8.02 | OCHEM | 1 » 0 |
| 8.11 | OCHEM | 1 » 0 |
| 8.11 | OCHEM | 1 » 0 |
| 8.14 | AttenGpKa training set | 1 » 0 |
| 8.21 | QSARToolbox | 1 » 0 |
| 10.13 | QSARToolbox | 0 » -1 |
| 10.32 | Datawarrior | 0 » -1 |
| 10.32 | OCHEM | 0 » -1 |
| 10.34 | OCHEM | 0 » -1 |
| 10.38 | OCHEM | 0 » -1 |
| 10.38 | OCHEM | 0 » -1 |
| 10.55 | AttenGpKa training set | 0 » -1 |
| 10.63 | QSARToolbox | 0 » -1 |